(3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol

C22H20F2N6O2 — CID 71007289

IUPAC(3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol
SMILESO[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H]1O
InChIInChI=1S/C22H20F2N6O2/c23-14-2-1-3-15(24)21(14)16-5-4-13-10-26-22(30(13)28-16)27-17-11-25-8-6-18(17)29-9-7-19(31)20(32)12-29/h1-6,8,10-11,19-20,31-32H,7,9,12H2,(H,26,27)/t19-,20-/m0/s1
InChIKeyCRDMJKIEIKHCSZ-PMACEKPBSA-N
MW438.44 g/mol
LogP2.74
Rot. Bonds4

About (3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol

(3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol (PubChem CID 71007289) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is (3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol
PubChem CID71007289
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name(3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol
SMILESO[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H]1O
InChIInChI=1S/C22H20F2N6O2/c23-14-2-1-3-15(24)21(14)16-5-4-13-10-26-22(30(13)28-16)27-17-11-25-8-6-18(17)29-9-7-19(31)20(32)12-29/h1-6,8,10-11,19-20,31-32H,7,9,12H2,(H,26,27)/t19-,20-/m0/s1
InChIKeyCRDMJKIEIKHCSZ-PMACEKPBSA-N
XLogP2.74
TPSA98.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol (CID 71007289) is (3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol is O[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol?
The InChIKey is CRDMJKIEIKHCSZ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c23-14-2-1-3-15(24)21(14)16-5-4-13-10-26-22(30(13)28-16)27-17-11-25-8-6-18(17)29-9-7-19(31)20(32)12-29/h1-6,8,10-11,19-20,31-32H,7,9,12H2,(H,26,27)/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol?
(3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol has a molecular weight of 438.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidine-3,4-diol is sourced from PubChem (CID 71007289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).